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<TITLE>Re: Re: [Wien] The TELNES errors in calculation Hf O23 edge indefective HfO2 supercell structure</TITLE>
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<DIV id=idOWAReplyText40219 dir=ltr>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Hello Mino,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>while contemplating the possible benefits
and risks of an error massage, I looked at your case. There are several
things to say :</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>* The case.elnes file in your tar-file
contains a spectrum, but one that was written before the current calculation
(i.e., it corresponds to a different case.innes file, and is not part of the
calculation that crashed). Can you confirm this?</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>* On my machine, your calculation finishes
without errors or crashes. ( I had to add a few lines to the input file to
substitute for the missing case.qtl which you didn't send (they get a lot
smaller when gzipped), but it's really the same thing.) So, it seems the
problem may be compiler related.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>* The edge you are calculating is a
transition from the 5p state. This is NOT considered a core state by
WIEN2k (it's at -50 eV or so), and while telnes2 seems to be able to do the
calculation, you should check carefully that there are no orthogonality
issues, as this isn't really what the program was meant to do (perhaps I will
make the code give a warning for cases like this).</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>* Your crash occurs right at the end of the
program, where an input file for the broadening program is prepared. This
is unfortunate - telnes2 has calculated the spectrum, but it crashes right
before writing it to file ...</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>So, where do we take it from here? I
know exactly where your case crashes, but I cannot reproduce the crash, and I
don't see why there should be a crash (it happens in a fairly trivial part of
the code).</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>* If you have another fortran 90 compiler,
could you give the other compiler a try? Or try the current one with
different settings (eg., -O0)? You don't have to recompile all of wien2k,
only the telnes2 program.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>* If that's not possible, can you tell me
which compiler and platform you use? Or let me access your machine?
(If sending a login, reply to me only - not to the whole mailing
list.)</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>* In the first e-mail, you mention that the
O K edge also crashes sometimes. Can you send me an example of that
calculation?</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Best regards,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2></FONT> </DIV></DIV>
<DIV id=idSignature44218 dir=ltr><PRE>Kevin Jorissen
Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.
phone +1 206 543 3904
fax +1 206 685 0635
e-mail kevin.jorissen@ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen</PRE></DIV>
<DIV dir=ltr><BR>
<HR tabIndex=-1>
<FONT face=Tahoma size=2><B>From:</B> mino yang
[mailto:yangmino@samsung.com]<BR><B>Sent:</B> Thu 8/3/2006 1:48<BR><B>To:</B>
Jorissen Kevin<BR><B>Subject:</B> Re: Re: [Wien] The TELNES errors in
calculation Hf O23 edge indefective HfO2 supercell
structure<BR></FONT><BR></DIV>
<DIV>
<P><FONT size=2>Dear Kevin<BR>Thank you for the response.<BR><BR>I attache the
necessary files except case.qtl file which are over 100Mbyte - it exceed my
mail's capability.<BR>And I did not compress the vacant file which have name but
no contents, O byte.<BR><BR>As the previous mail, I'm trying to calculate Hf O23
edge of the 211HfO supercell. <BR>Actually I'm beginner. So it will be not
sufficient for you inspection.<BR><BR>So don't mind demanding what you need
more.<BR><BR>My best<BR><BR>Mino<BR><BR><BR>the error massage when I ran "x
telnes2"<BR>------------------------------------------------------------<BR>Input/Output
Error 218: Recursive IO was detected<BR><BR> In Procedure:
writeaveragedenergyspectrum<BR> At
Line: 68<BR><BR> Statement: List-Directed
WRITE<BR> Unit:
8<BR> Connected To:
211HfO.inb<BR> Form:
Formatted<BR> Access:
Sequential<BR>Records Read : 0<BR>Records Written: 4<BR><BR>End of
diagnostics<BR><BR>29.900u 0.650s 0:30.83 99.0% 0+0k 0+0io
175pf+0w<BR>------------------------------------------------------------<BR><BR>A/
The person helping you can see easily what you're doing ;<BR>B/ This person can
easily reproduce your calculation, without having to run it from the start
(especially when doing supercells!). Eg., when it's about telnes2, a look
at telnes2.def will tell you which files will be of use to
me.<BR><BR><BR><BR>------- Original Message -------<BR>Sender : Jorissen
Kevin<Kevin.Jorissen@ua.ac.be><BR>Date : 2006-08-03
16:07<BR>Title : Re: [Wien] The TELNES errors in calculation Hf O23 edge
in defective<BR> HfO2 supercell
structure<BR><BR>Hello ? (seems your name got cut off?)<BR><BR><BR>Thanks for
your feedback.<BR><BR>1/ You did the right thing : all inequivalent
spectra need to be calculated separately, then summed. No shortcuts
here. The ATOMS option sums equivalent atoms - not inequivalent
atoms.<BR><BR>2/ Thanks for including case.struct, but there's still not
enough information here for me to diagnose your error message. Please send
details, including files, to my private account (the wien ML blocks larger
attachments). As a general rule when asking for help, send files such that
A/ The person helping you can see easily what you're doing ; B/ This person can
easily reproduce your calculation, without having to run it from the start
(especially when doing supercells!). Eg., when it's about telnes2, a look
at telnes2.def will tell you which files will be of use to
me.<BR><BR>Thanks,<BR><BR><BR>Kevin Jorissen<BR><BR><BR><BR>Kevin
Jorissen<BR>University of Washington<BR>Dept. of Physics<BR>Box
351560<BR>Seattle, WA-98195-1560<BR>U.S.A.<BR><BR>phone +1 206 543
3904<BR>fax +1 206 685 0635<BR><BR>e-mail
kevin.jorissen@ua.ac.be<BR>web page <A
href="http://fraangelico.phys.washington.edu/~jorissen">http://fraangelico.phys.washington.edu/~jorissen</A><BR><BR>________________________________<BR><BR>From:
wien-bounces@zeus.theochem.tuwien.ac.at on behalf of ???<BR>Sent: Wed 8/2/2006
20:58<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Subject: [Wien] The TELNES
errors in calculation Hf O23 edge in defective HfO2 supercell
structure<BR><BR><BR><BR>Dear wien user.<BR><BR>I installed wien2k_05 version to
Linux cluster which is operated by linuxif8.<BR><BR>I made up monoclinic HfO2
and its defective supercell structure, and got their Density of
states.<BR><BR>Actually I would like to get their ELNES peak. I upgraded
TELNES.2 program.<BR><BR>I tried to get Hf O23 edge (n=5, l=1) and O K edge of
the defective supercell structure (2*1*1 HfO2 supercell with a vacancy in a
Oxygen site).<BR><BR>There was always errors for the peak of Hf O23 edge and
sometimes for the peak of O K edge.<BR><BR>I want to hear some advice about two
below.<BR><BR>1. As it is supercell, I had to calculate every peak of
uneqivalent O K edge and summed them. I'm not sure it is right method to get
ELNES peak of O K edge. I saw "ATOMS" option in manual for the unequivalent
atoms. Do I refer to it for my case?<BR><BR><BR>2. Here is the error massage
when I run telnes2 program to get the peak of Hf O23 edge. What should I do for
the next step.<BR>cat telnes2.error<BR>Error while writing output in
WriteAveragedSpectrum<BR><BR><BR><BR><BR><BR><BR><BR></FONT></P></DIV>
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